ethyl 2-(7-ethoxy-7-oxoheptyl)-3,5-dimethoxycyclopentane-1-carboxylate

C19H34O6 — CID 624503

IUPACethyl 2-(7-ethoxy-7-oxoheptyl)-3,5-dimethoxycyclopentane-1-carboxylate
SMILESCCOC(=O)CCCCCCC1C(OC)CC(OC)C1C(=O)OCC
InChIInChI=1S/C19H34O6/c1-5-24-17(20)12-10-8-7-9-11-14-15(22-3)13-16(23-4)18(14)19(21)25-6-2/h14-16,18H,5-13H2,1-4H3
InChIKeyYDMORICHXSWMSO-UHFFFAOYSA-N
MW358.48 g/mol
LogP3.12
Rot. Bonds12

About ethyl 2-(7-ethoxy-7-oxoheptyl)-3,5-dimethoxycyclopentane-1-carboxylate

ethyl 2-(7-ethoxy-7-oxoheptyl)-3,5-dimethoxycyclopentane-1-carboxylate (PubChem CID 624503) has the molecular formula C19H34O6 and a molecular weight of 358.48 g/mol. Its IUPAC name is ethyl 2-(7-ethoxy-7-oxoheptyl)-3,5-dimethoxycyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(7-ethoxy-7-oxoheptyl)-3,5-dimethoxycyclopentane-1-carboxylate
PubChem CID624503
Molecular FormulaC19H34O6
Molecular Weight358.48 g/mol
Exact Mass358.24
IUPAC Nameethyl 2-(7-ethoxy-7-oxoheptyl)-3,5-dimethoxycyclopentane-1-carboxylate
SMILESCCOC(=O)CCCCCCC1C(OC)CC(OC)C1C(=O)OCC
InChIInChI=1S/C19H34O6/c1-5-24-17(20)12-10-8-7-9-11-14-15(22-3)13-16(23-4)18(14)19(21)25-6-2/h14-16,18H,5-13H2,1-4H3
InChIKeyYDMORICHXSWMSO-UHFFFAOYSA-N
XLogP3.12
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7-ethoxy-7-oxoheptyl)-3,5-dimethoxycyclopentane-1-carboxylate?
The IUPAC name of ethyl 2-(7-ethoxy-7-oxoheptyl)-3,5-dimethoxycyclopentane-1-carboxylate (CID 624503) is ethyl 2-(7-ethoxy-7-oxoheptyl)-3,5-dimethoxycyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 2-(7-ethoxy-7-oxoheptyl)-3,5-dimethoxycyclopentane-1-carboxylate?
The canonical SMILES for ethyl 2-(7-ethoxy-7-oxoheptyl)-3,5-dimethoxycyclopentane-1-carboxylate is CCOC(=O)CCCCCCC1C(OC)CC(OC)C1C(=O)OCC.
What is the InChIKey of ethyl 2-(7-ethoxy-7-oxoheptyl)-3,5-dimethoxycyclopentane-1-carboxylate?
The InChIKey is YDMORICHXSWMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O6/c1-5-24-17(20)12-10-8-7-9-11-14-15(22-3)13-16(23-4)18(14)19(21)25-6-2/h14-16,18H,5-13H2,1-4H3.
What are the key properties of ethyl 2-(7-ethoxy-7-oxoheptyl)-3,5-dimethoxycyclopentane-1-carboxylate?
ethyl 2-(7-ethoxy-7-oxoheptyl)-3,5-dimethoxycyclopentane-1-carboxylate has a molecular weight of 358.48 g/mol, XLogP of 3.12, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7-ethoxy-7-oxoheptyl)-3,5-dimethoxycyclopentane-1-carboxylate is sourced from PubChem (CID 624503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).